Interpretation of H₂-TPR from Cu-CHA Using First-Principles Calculations.

ABSTRACT: Temperature-programmed reduction and oxidation are used to obtain information on the presence and abundance of different species in complex catalytic materials. The interpretation of the temperature-programmed reaction profiles is, however, often challenging. One example is H₂ temperature-programmed reduction (H₂-TPR) of Cu-chabazite (Cu-CHA), which is a material used for ammonia assisted selective catalytic reduction of NO_x (NH₃-SCR). The TPR profiles of Cu-CHA consist generally of three main peaks. A peak at 220 °C is commonly assigned to ZCuOH, whereas peaks at 360 and 500 °C generally are assigned to Z₂Cu, where Z represents an Al site. Here, we analyze H₂-TPR over Cu-CHA by density functional theory calculations, microk

SUBMITTER: Bjerregaard JD 

PROVIDER: S-EPMC10962680 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature